2,2-Dimethyl-5-((pyridin-3-ylamino)methylene)-1,3-dioxane-4,6-dione

Introduction

CAS No. :	25063-68-7	MDL No. :	MFCD21606919
Formula :	C12H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZUHCJHZZJYTGE-UHFFFAOYSA-N
M.W :	248.24	Pubchem ID :	91825792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.4
TPSA :	77.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.08 mg/ml ; 0.00433 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.608 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.142 mg/ml ; 0.000571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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